GENERAL INFO

Title: 000002465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1057.54257251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2410 -2.2724 -0.1341 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7758 -123.1880 -143.6255 8.5329 0.3786 -5.4365

JOB |

Energies

Energy Value Units
SCF Done: -1057.54264711 Eh
Zero-point correction 0.443938 Eh
Thermal correction to Energy 0.467669 Eh
Thermal correction to Enthalpy 0.468613 Eh
Thermal correction to Gibbs Free Energy 0.389375 Eh
Sum of electronic and zero-point Energies -1057.098709 Eh
Sum of electronic and thermal Energies -1057.074979 Eh
Sum of electronic and thermal Enthalpies -1057.074034 Eh
Sum of electronic and thermal Free Energies -1057.153272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7743 -1.8064 -0.5572 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9319 -132.1128 -139.0203 -5.7043 -5.4964 9.1427

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